8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide

C19H18IN3O — CID 164622946

IUPAC8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide
SMILESCC[n+]1c2c(OC)nc(-c3ccccc3)cc2n2ccccc21.[I-]
InChIInChI=1S/C19H18N3O.HI/c1-3-21-17-11-7-8-12-22(17)16-13-15(14-9-5-4-6-10-14)20-19(23-2)18(16)21;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyLSAVMRBTZQXHNO-UHFFFAOYSA-M
MW431.28 g/mol
LogP0.47
Rot. Bonds3

About 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide

8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide (PubChem CID 164622946) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide.

Molecular Properties

Compound Name8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide
PubChem CID164622946
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide
SMILESCC[n+]1c2c(OC)nc(-c3ccccc3)cc2n2ccccc21.[I-]
InChIInChI=1S/C19H18N3O.HI/c1-3-21-17-11-7-8-12-22(17)16-13-15(14-9-5-4-6-10-14)20-19(23-2)18(16)21;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyLSAVMRBTZQXHNO-UHFFFAOYSA-M
XLogP0.47
TPSA30.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide?
The IUPAC name of 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide (CID 164622946) is 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide.
What is the SMILES notation for 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide?
The canonical SMILES for 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide is CC[n+]1c2c(OC)nc(-c3ccccc3)cc2n2ccccc21.[I-].
What is the InChIKey of 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide?
The InChIKey is LSAVMRBTZQXHNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N3O.HI/c1-3-21-17-11-7-8-12-22(17)16-13-15(14-9-5-4-6-10-14)20-19(23-2)18(16)21;/h4-13H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide?
8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide has a molecular weight of 431.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-methoxy-4-phenyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene iodide is sourced from PubChem (CID 164622946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).